[(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate

C38H33N3O5 — CID 145264431

IUPAC[(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(/C)c1ccc(N(c2cccc(/C(C)=N\OC(C)=O)c2)c2cccc3cc(C(=O)Cc4ccccc4)ccc23)cc1
InChIInChI=1S/C38H33N3O5/c1-25(39-45-27(3)42)30-16-19-34(20-17-30)41(35-14-8-12-31(24-35)26(2)40-46-28(4)43)37-15-9-13-32-23-33(18-21-36(32)37)38(44)22-29-10-6-5-7-11-29/h5-21,23-24H,22H2,1-4H3/b39-25-,40-26-
InChIKeyPZYCJHZPTLPSQR-QASZCPKBSA-N
MW611.70 g/mol
LogP8.31
Rot. Bonds10

About [(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate

[(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate (PubChem CID 145264431) has the molecular formula C38H33N3O5 and a molecular weight of 611.70 g/mol. Its IUPAC name is [(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
PubChem CID145264431
Molecular FormulaC38H33N3O5
Molecular Weight611.70 g/mol
Exact Mass611.24
IUPAC Name[(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
SMILESCC(=O)O/N=C(/C)c1ccc(N(c2cccc(/C(C)=N\OC(C)=O)c2)c2cccc3cc(C(=O)Cc4ccccc4)ccc23)cc1
InChIInChI=1S/C38H33N3O5/c1-25(39-45-27(3)42)30-16-19-34(20-17-30)41(35-14-8-12-31(24-35)26(2)40-46-28(4)43)37-15-9-13-32-23-33(18-21-36(32)37)38(44)22-29-10-6-5-7-11-29/h5-21,23-24H,22H2,1-4H3/b39-25-,40-26-
InChIKeyPZYCJHZPTLPSQR-QASZCPKBSA-N
XLogP8.31
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-[4-[4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(diethylamino)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate
CID 145264488
[(Z)-1-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-5-[N-naphthalen-1-yl-3-(3-phenylpropyl)anilino]phenyl]ethylideneamino] acetate
CID 145264436
[(Z)-[[3-[4-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-3-[2-hydroxyethyl(methyl)carbamoyl]-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate
CID 145264444
[(E)-1-naphthalen-2-ylethylideneamino] 2-phenylacetate
CID 88860851
(1-naphthalen-2-ylethylideneamino) acetate
CID 54130886
[(E)-1-phenylethylideneamino] acetate
CID 5392489
N-[4-[2-[4-(N-naphthalen-1-ylanilino)phenyl]-1,2-diphenylethenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 176548656
bis[3,5-bis(N-naphthalen-1-ylanilino)phenyl]methanone
CID 58240005
[(Z)-[[4-(N-[3-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-6-cyclopentylsulfanylnaphthalen-1-yl]anilino)phenyl]-phenylmethylidene]amino] acetate
CID 145264451
[(Z)-[[4-[5-[(Z)-N-acetyloxy-C-phenylcarbonimidoyl]-2-(2-cyclohexylethylsulfanyl)-N-naphthalen-1-ylanilino]phenyl]-phenylmethylidene]amino] acetate
CID 145264445
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 87744556
[(Z)-1-[4-(N-[7-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-1H-indazol-4-yl]-4-benzoylanilino)phenyl]ethylideneamino] acetate
CID 145264435

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate?
The IUPAC name of [(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate (CID 145264431) is [(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate.
What is the SMILES notation for [(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate?
The canonical SMILES for [(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate is CC(=O)O/N=C(/C)c1ccc(N(c2cccc(/C(C)=N\OC(C)=O)c2)c2cccc3cc(C(=O)Cc4ccccc4)ccc23)cc1.
What is the InChIKey of [(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate?
The InChIKey is PZYCJHZPTLPSQR-QASZCPKBSA-N. The full InChI is InChI=1S/C38H33N3O5/c1-25(39-45-27(3)42)30-16-19-34(20-17-30)41(35-14-8-12-31(24-35)26(2)40-46-28(4)43)37-15-9-13-32-23-33(18-21-36(32)37)38(44)22-29-10-6-5-7-11-29/h5-21,23-24H,22H2,1-4H3/b39-25-,40-26-.
What are the key properties of [(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate?
[(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate has a molecular weight of 611.70 g/mol, XLogP of 8.31, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[4-[3-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-N-[6-(2-phenylacetyl)naphthalen-1-yl]anilino]phenyl]ethylideneamino] acetate is sourced from PubChem (CID 145264431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).